2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C20H21F3N6 — CID 111795392

IUPAC2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C20H21F3N6/c1-24-19(25-10-9-14-5-7-17(8-6-14)20(21,22)23)26-12-15-3-2-4-16(11-15)18-27-13-28-29-18/h2-8,11,13H,9-10,12H2,1H3,(H2,24,25,26)(H,27,28,29)
InChIKeyJXAZHXURIXRORW-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.40
Rot. Bonds6

About 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111795392) has the molecular formula C20H21F3N6 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111795392
Molecular FormulaC20H21F3N6
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C20H21F3N6/c1-24-19(25-10-9-14-5-7-17(8-6-14)20(21,22)23)26-12-15-3-2-4-16(11-15)18-27-13-28-29-18/h2-8,11,13H,9-10,12H2,1H3,(H2,24,25,26)(H,27,28,29)
InChIKeyJXAZHXURIXRORW-UHFFFAOYSA-N
XLogP3.40
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793351
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111792785
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111793728
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295925
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295451
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111795392) is 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is JXAZHXURIXRORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6/c1-24-19(25-10-9-14-5-7-17(8-6-14)20(21,22)23)26-12-15-3-2-4-16(11-15)18-27-13-28-29-18/h2-8,11,13H,9-10,12H2,1H3,(H2,24,25,26)(H,27,28,29).
What are the key properties of 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 402.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111795392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).